Elastic properties and electronic structures of MgCe intermetallic compounds from first-principles calculations

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.

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Study on mechanical behavior and electronic structures of Al–Cu intermetallic compounds based on first-principles calculations

Solid State Communications ◽

10.1016/j.ssc.2011.05.040 ◽

2011 ◽

Vol 151 (18) ◽

pp. 1270-1274 ◽

Cited By ~ 17

Author(s):

C.D. Yang ◽

W. Li ◽

W. Zhi

Keyword(s):

Mechanical Behavior ◽

Intermetallic Compounds ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations

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Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations

Journal of Magnesium and Alloys ◽

10.1016/j.jma.2015.03.003 ◽

2015 ◽

Vol 3 (2) ◽

pp. 127-133 ◽

Cited By ~ 12

Author(s):

J. Zhang ◽

C. Mao ◽

C.G. Long ◽

J. Chen ◽

K. Tang ◽

...

Keyword(s):

Elastic Properties ◽

Phase Stability ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations

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Effect of Alloying Elements on the Elastic Properties of γ-Ni and γ'-Ni3Al from First-principles Calculations

MRS Proceedings ◽

10.1557/proc-1224-ff05-31 ◽

2009 ◽

Vol 1224 ◽

Cited By ~ 8

Author(s):

Yunjiang Wang ◽

Chongyu Wang

Keyword(s):

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Elastic Moduli ◽

Lattice Misfit ◽

Alloying Elements ◽

First Principles Calculations ◽

Strengthening Mechanisms ◽

Two Phases ◽

Effect Of Alloying

AbstractThe effect of alloying elements Ta, Mo, W, Cr, Re, Ru, Co, and Ir on the elastic properties of both γ-Ni and γ′-Ni3Al is studied by first-principles method. Results for lattice properties, elastic moduli and the ductile/brittle behaviors are all presented. Our calculated values agree well with the existing experimental observations. Results show all the additions decrease the lattice misfit between and γ′ phases. Different alloying elements are found to have different effect on the elastic moduli of γ-Ni. Whereas all the alloying elements slightly increase the moduli of γ′-Ni3Al expect Co. Both of the two phases are becoming more brittle with alloying elements, but Co is excepted. The electronic structures of γ′ phase alloyed with different elements are provided as example to elucidate the different strengthening mechanisms.

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Stability, elastic properties and electronic structures of the stable Zr–Al intermetallic compounds: A first-principles investigation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.12.079 ◽

2014 ◽

Vol 590 ◽

pp. 50-60 ◽

Cited By ~ 70

Author(s):

Y.H. Duan ◽

B. Huang ◽

Y. Sun ◽

M.J. Peng ◽

S.G. Zhou

Keyword(s):

Intermetallic Compounds ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures

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Theoretical investigations on correlations between elastic behavior of Al-based alloys and their electronic structures

International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde) ◽

10.1515/ijmr-2021-8235 ◽

2021 ◽

Vol 112 (8) ◽

pp. 636-641

Author(s):

Wen Liu ◽

Chi Zhang ◽

Chunge Wang ◽

Xiang Yan ◽

Xiaoxiong Hu ◽

...

Keyword(s):

Intermetallic Compounds ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Structural Parameters ◽

Elastic Behavior ◽

Theoretical Investigations ◽

Valence Electrons ◽

Cohesive Energies ◽

Formation Energies

Abstract In this work, using the first-principles method, the alloying stability, electronic structure, and elastic properties of Al-based intermetallics were investigated. It was found that these alloys have a strong alloying ability and structural stability due to the negative formation energies and the cohesive energies. The valence bonds of these intermetallic compounds are attributed to the valence electrons of Cu 3δ states for AlCu3, Cu 3δ and Zr 4δ states for AlCu2Zr, and Al 3s, Zr 5s and 4δ states for AlZr3, respectively. Furthermore, the correlation between elastic properties of these intermetallic compounds and their electronic structures was revealed. The results show that structural parameters and elastic properties such as bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy agreed well with experimental results.

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Structure, stability, mechanical and electronic properties of Fe–P binary compounds by first-principles calculations

RSC Advances ◽

10.1039/c5ra09875k ◽

2015 ◽

Vol 5 (100) ◽

pp. 81943-81956 ◽

Cited By ~ 17

Author(s):

Jing Wu ◽

XiaoYu Chong ◽

Rong Zhou ◽

YeHua Jiang ◽

Jing Feng

Keyword(s):

Electronic Properties ◽

Crystal Structures ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Structure Stability ◽

First Principles Calculations ◽

Binary Compounds

The equilibrium crystal structures, stability, elastic properties, hardness and electronic structures of all the Fe–P binary compounds are investigated systematically by first principles calculations.

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